4-bromo-N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]thiophene-2-carboxamide

C17H20Br2N2O2S — CID 44549086

IUPAC4-bromo-N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]thiophene-2-carboxamide
SMILESCN(C)CCOc1ccc(CCNC(=O)c2cc(Br)cs2)cc1Br
InChIInChI=1S/C17H20Br2N2O2S/c1-21(2)7-8-23-15-4-3-12(9-14(15)19)5-6-20-17(22)16-10-13(18)11-24-16/h3-4,9-11H,5-8H2,1-2H3,(H,20,22)
InChIKeyQXIUURDYFXPCQP-UHFFFAOYSA-N
MW476.23 g/mol
LogP4.19
Rot. Bonds8

About 4-bromo-N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]thiophene-2-carboxamide

4-bromo-N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]thiophene-2-carboxamide (PubChem CID 44549086) has the molecular formula C17H20Br2N2O2S and a molecular weight of 476.23 g/mol. Its IUPAC name is 4-bromo-N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]thiophene-2-carboxamide
PubChem CID44549086
Molecular FormulaC17H20Br2N2O2S
Molecular Weight476.23 g/mol
Exact Mass473.96
IUPAC Name4-bromo-N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]thiophene-2-carboxamide
SMILESCN(C)CCOc1ccc(CCNC(=O)c2cc(Br)cs2)cc1Br
InChIInChI=1S/C17H20Br2N2O2S/c1-21(2)7-8-23-15-4-3-12(9-14(15)19)5-6-20-17(22)16-10-13(18)11-24-16/h3-4,9-11H,5-8H2,1-2H3,(H,20,22)
InChIKeyQXIUURDYFXPCQP-UHFFFAOYSA-N
XLogP4.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.23
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]thiophene-2-carboxamide?
The IUPAC name of 4-bromo-N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]thiophene-2-carboxamide (CID 44549086) is 4-bromo-N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]thiophene-2-carboxamide?
The canonical SMILES for 4-bromo-N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]thiophene-2-carboxamide is CN(C)CCOc1ccc(CCNC(=O)c2cc(Br)cs2)cc1Br.
What is the InChIKey of 4-bromo-N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]thiophene-2-carboxamide?
The InChIKey is QXIUURDYFXPCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Br2N2O2S/c1-21(2)7-8-23-15-4-3-12(9-14(15)19)5-6-20-17(22)16-10-13(18)11-24-16/h3-4,9-11H,5-8H2,1-2H3,(H,20,22).
What are the key properties of 4-bromo-N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]thiophene-2-carboxamide?
4-bromo-N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]thiophene-2-carboxamide has a molecular weight of 476.23 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 44549086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).